4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid

C14H15NO4 — CID 82330697

IUPAC4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
SMILESC#CCN(CCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H15NO4/c1-2-8-15(9-7-13(16)17)10-11-3-5-12(6-4-11)14(18)19/h1,3-6H,7-10H2,(H,16,17)(H,18,19)
InChIKeyQEIWOJQFBJEKRX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.29
Rot. Bonds7

About 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid

4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid (PubChem CID 82330697) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
PubChem CID82330697
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
SMILESC#CCN(CCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H15NO4/c1-2-8-15(9-7-13(16)17)10-11-3-5-12(6-4-11)14(18)19/h1,3-6H,7-10H2,(H,16,17)(H,18,19)
InChIKeyQEIWOJQFBJEKRX-UHFFFAOYSA-N
XLogP1.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
CID 82330647
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288
azane;3-(dibenzylamino)propanoic acid
CID 162310692
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 114280111

Frequently Asked Questions

What is the IUPAC name of 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid (CID 82330697) is 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid is C#CCN(CCC(=O)O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid?
The InChIKey is QEIWOJQFBJEKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-8-15(9-7-13(16)17)10-11-3-5-12(6-4-11)14(18)19/h1,3-6H,7-10H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid?
4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid is sourced from PubChem (CID 82330697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).